[8-(2-methylpyrazol-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)methanone

C28H27N5O — CID 121383436

IUPAC[8-(2-methylpyrazol-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)methanone
SMILESCn1nccc1-c1ccc2c(c1)N(C(=O)C1CCc3ccccc3CC1)Cc1cccnc1N2
InChIInChI=1S/C28H27N5O/c1-32-25(14-16-30-32)22-12-13-24-26(17-22)33(18-23-7-4-15-29-27(23)31-24)28(34)21-10-8-19-5-2-3-6-20(19)9-11-21/h2-7,12-17,21H,8-11,18H2,1H3,(H,29,31)
InChIKeyUGPNXLIHHNDMRR-UHFFFAOYSA-N
MW449.56 g/mol
LogP5.27
Rot. Bonds2

About [8-(2-methylpyrazol-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)methanone

[8-(2-methylpyrazol-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)methanone (PubChem CID 121383436) has the molecular formula C28H27N5O and a molecular weight of 449.56 g/mol. Its IUPAC name is [8-(2-methylpyrazol-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)methanone.

Molecular Properties

Compound Name[8-(2-methylpyrazol-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)methanone
PubChem CID121383436
Molecular FormulaC28H27N5O
Molecular Weight449.56 g/mol
Exact Mass449.22
IUPAC Name[8-(2-methylpyrazol-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)methanone
SMILESCn1nccc1-c1ccc2c(c1)N(C(=O)C1CCc3ccccc3CC1)Cc1cccnc1N2
InChIInChI=1S/C28H27N5O/c1-32-25(14-16-30-32)22-12-13-24-26(17-22)33(18-23-7-4-15-29-27(23)31-24)28(34)21-10-8-19-5-2-3-6-20(19)9-11-21/h2-7,12-17,21H,8-11,18H2,1H3,(H,29,31)
InChIKeyUGPNXLIHHNDMRR-UHFFFAOYSA-N
XLogP5.27
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.56
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7,8-Dimethyl-4-[4-(2-methyl-imidazo[4,5-c]pyridin-1-yl)-phenyl]-1,3-dihydro-benzo[b][1,4]diazepin-2-one
CID 10453303
N-[2-(Methylamino)-2-Oxidanylidene-Ethyl]-2-(4-Pyrazol-1-Ylphenyl)-N-(1-Pyridin-2-Ylpiperidin-4-Yl)ethanamide
CID 122391195
(5,11-Dihydro-pyrido[2,3-b][1,5]benzodiazepin-6-yl)-[4-(3-methyl-pyrazol-1-yl)-2-trifluoromethyl-phenyl]-methanone
CID 9824954
[2-Bromo-4-(3-methyl-pyrazol-1-yl)-phenyl]-(5,11-dihydro-benzo[b]pyrido[2,3-e][1,4]diazepin-6-yl)-methanone
CID 9868852
(5,11-Dihydro-pyrido[2,3-b][1,5]benzodiazepin-6-yl)-[2-fluoro-4-(3-methyl-pyrazol-1-yl)-phenyl]-methanone
CID 9887157
5,11-Dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl-[4-(5-methylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methanone
CID 9889904
US10086000, Example 63
CID 121380037
US10399972, Example 50
CID 129102401
N-[4-[(5-cyano-2-pyridinyl)amino]cyclohexyl]-N-[4-(1-methylpyrazol-4-yl)phenyl]-3-phenylpropanamide
CID 145959737
3-[3-(3-methyl-6-{[(1S)-1-phenylethyl]amino}-1H-pyrazolo[4,3-c]pyridin-1-yl)phenyl]propanamide
CID 24941249
N-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-1-phenylcyclopropane-1-carboxamide
CID 31908123
4-(3-(2-(1H-pyrrol-1-yl)pyridin-4-yl)phenyl)-7-methyl-8-(trifluoromethyl)-1H-benzo[b][1,4]diazepin-2(3H)-one
CID 53324292

Frequently Asked Questions

What is the IUPAC name of [8-(2-methylpyrazol-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)methanone?
The IUPAC name of [8-(2-methylpyrazol-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)methanone (CID 121383436) is [8-(2-methylpyrazol-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)methanone.
What is the SMILES notation for [8-(2-methylpyrazol-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)methanone?
The canonical SMILES for [8-(2-methylpyrazol-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)methanone is Cn1nccc1-c1ccc2c(c1)N(C(=O)C1CCc3ccccc3CC1)Cc1cccnc1N2.
What is the InChIKey of [8-(2-methylpyrazol-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)methanone?
The InChIKey is UGPNXLIHHNDMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O/c1-32-25(14-16-30-32)22-12-13-24-26(17-22)33(18-23-7-4-15-29-27(23)31-24)28(34)21-10-8-19-5-2-3-6-20(19)9-11-21/h2-7,12-17,21H,8-11,18H2,1H3,(H,29,31).
What are the key properties of [8-(2-methylpyrazol-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)methanone?
[8-(2-methylpyrazol-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)methanone has a molecular weight of 449.56 g/mol, XLogP of 5.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(2-methylpyrazol-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)methanone is sourced from PubChem (CID 121383436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).